|
Diethyl 2,2'-thiodiacetate |
|
|
|
ID: API-42821 CAS:925-47-3 Supplier:APIchem SMILES:S(CC(=O)OCC)CC(=O)OCC ChemMol.com FORMULA: C8H14O4S
MASS: 206.2594
EXACT MASS: 206.0612799
INTERATOMIC DISTANCES
S 1 O 2 O 3 O 4 O 5 C 6
------------------------------------------------------------------
S 1 0.0000
O 2 2.6458 0.0000
O 3 2.6458 5.1962 0.0000
O 4 2.0000 1.7321 4.5826 0.0000
O 5 2.0000 4.5826 1.7320 3.4641 0.0000
C 6 1.0001 3.4642 1.7320 3.0000 1.7320 0.0000
C 7 1.0000 1.7321 3.4641 1.7320 3.0000 1.7321
C 8 3.4641 6.0828 1.0000 5.2915 2.0000 2.6457
C 9 3.4641 1.0000 6.0828 2.0000 5.2915 4.3590
C 10 1.7320 1.0001 4.3589 1.0000 3.6055 2.6458
C 11 1.7321 4.3590 1.0000 3.6055 1.0000 1.0000
C 12 4.3589 1.7320 6.9282 3.0000 6.2450 5.1962
C 13 4.3590 6.9283 1.7321 6.2450 3.0000 3.4641
H 14 1.5968 3.8918 1.4156 3.5889 2.0296 0.6200
H 15 1.0813 3.1022 2.1829 2.9561 2.3452 0.6201
H 16 1.0813 2.1829 3.1022 2.3451 2.9562 1.4157
H 17 1.5967 1.4157 3.8917 2.0296 3.5889 2.1829
H 18 3.1022 5.7470 1.0812 4.8263 1.4332 2.4059
H 19 3.8918 6.5339 1.5968 5.6193 2.1944 3.1512
H 20 3.8917 1.5967 6.5338 2.1944 5.6193 4.8282
H 21 3.1021 1.0812 5.7469 1.4332 4.8263 4.0507
H 22 4.1517 1.5200 6.6399 3.0634 6.1022 4.9156
H 23 4.9339 2.2900 7.4715 3.6200 6.8428 5.7415
H 24 4.6402 2.1114 7.2581 3.0634 6.4446 5.5323
H 25 4.6403 7.2582 2.1115 6.4446 3.0634 3.8121
H 26 4.9340 7.4716 2.2901 6.8428 3.6200 4.0130
H 27 4.1518 6.6400 1.5201 6.1022 3.0634 3.1995
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 4.3589 0.0000
C 9 2.6458 6.9282 0.0000
C 10 1.0000 5.1961 1.7321 0.0000
C 11 2.6458 1.7320 5.1962 3.4641 0.0000
C 12 3.4641 7.8102 1.0000 2.6458 6.0828 0.0000
C 13 5.1962 1.0001 7.8103 6.0828 2.6458 8.6603
H 14 2.1829 2.4059 4.8282 3.1512 1.0813 5.6148
H 15 1.4156 3.1512 4.0507 2.4059 1.5968 4.8211
H 16 0.6200 4.0507 3.1512 1.5967 2.4060 3.8917
H 17 0.6200 4.8281 2.4060 1.0813 3.1512 3.1022
H 18 4.0507 0.6199 6.5469 4.8210 1.4155 7.4597
H 19 4.8282 0.6200 7.3422 5.6148 2.1829 8.2506
H 20 3.1512 7.3421 0.6199 2.1829 5.6148 1.0812
H 21 2.4059 6.5468 0.6200 1.4155 4.8210 1.5968
H 22 3.1995 7.5557 1.1766 2.5121 5.8449 0.6200
H 23 4.0130 8.3704 1.6199 3.2380 6.6486 0.6200
H 24 3.8121 8.1043 1.1766 2.9083 6.3723 0.6200
H 25 5.5323 1.1767 8.1044 6.3723 2.9083 8.9864
H 26 5.7415 1.6200 8.3705 6.6486 3.2380 9.2024
H 27 4.9156 1.1766 7.5558 5.8449 2.5121 8.3675
C 13 H 14 H 15 H 16 H 17 H 18
------------------------------------------------------------------
C 13 0.0000
H 14 3.1022 0.0000
H 15 3.8918 0.7971 0.0000
H 16 4.8212 1.7321 0.9350 0.0000
H 17 5.6148 2.5291 1.7320 0.7970 0.0000
H 18 1.5968 2.3121 2.9753 3.8190 4.5664 0.0000
H 19 1.0812 2.9753 3.6918 4.5665 5.3283 0.7971
H 20 8.2506 5.3283 4.5664 3.6917 2.9753 6.9282
H 21 7.4597 4.5664 3.8189 2.9752 2.3121 6.1311
H 22 8.3675 5.2851 4.4880 3.5531 2.7563 7.2452
H 23 9.2024 6.1338 5.3371 4.4026 3.6063 8.0360
H 24 8.9864 5.9908 5.2069 4.2935 3.5240 7.7181
H 25 0.6200 3.5240 4.2936 5.2070 5.9908 1.6344
H 26 0.6200 3.6063 4.4027 5.3372 6.1338 2.2128
H 27 0.6200 2.7563 3.5532 4.4881 5.2851 1.7880
H 19 H 20 H 21 H 22 H 23 H 24
------------------------------------------------------------------
H 19 0.0000
H 20 7.7253 0.0000
H 21 6.9282 0.7971 0.0000
H 22 8.0265 1.5200 1.7880 0.0000
H 23 8.8238 1.6309 2.2128 0.8768 0.0000
H 24 8.5141 0.8924 1.6344 1.2399 0.8768 0.0000
H 25 0.8924 8.5141 7.7181 8.7266 9.5448 9.2803
H 26 1.6309 8.8238 8.0360 8.8901 9.7341 9.5448
H 27 1.5200 8.0265 7.2452 8.0403 8.8901 8.7266
H 25 H 26 H 27
---------------------------------
H 25 0.0000
H 26 0.8768 0.0000
H 27 1.2399 0.8768 0.0000
ATOMIC CHARGES
S 1 -0.1381969477
O 2 -0.4643418288
O 3 -0.4643418288
O 4 -0.2499234374
O 5 -0.2499234374
C 6 0.0915689984
C 7 0.0915689984
C 8 0.0896739441
C 9 0.0896739441
C 10 0.3170382507
C 11 0.3170382507
C 12 -0.0305880966
C 13 -0.0305880966
H 14 0.0490490056
H 15 0.0490490056
H 16 0.0490490056
H 17 0.0490490056
H 18 0.0694458748
H 19 0.0694458748
H 20 0.0694458748
H 21 0.0694458748
H 22 0.0262269609
H 23 0.0262269609
H 24 0.0262269609
H 25 0.0262269609
H 26 0.0262269609
H 27 0.0262269609
BOND ANGLES
7 1 6 C3 S3 C3 120.001
1 6 11 S3 C3 C2 120.001
1 6 14 S3 C3 HC 159.993
1 6 15 S3 C3 HC 79.996
6 1 7 C3 S3 C3 120.001
1 7 10 S3 C3 C2 119.999
1 7 16 S3 C3 HC 80.006
1 7 17 S3 C3 HC 159.996
10 2 9 C2 O3 C3 120.001
2 9 12 O3 C3 C3 119.999
2 9 20 O3 C3 HC 160.002
2 9 21 O3 C3 HC 79.993
9 2 10 C3 O3 C2 120.001
11 3 8 C2 O3 C3 119.999
3 8 13 O3 C3 C3 120.001
3 8 18 O3 C3 HC 80.000
3 8 19 O3 C3 HC 160.009
8 3 11 C3 O3 C2 119.999
14 6 11 HC C3 C2 80.006
15 6 11 HC C3 C2 160.003
11 6 14 C2 C3 HC 80.006
15 6 14 HC C3 HC 79.997
11 6 15 C2 C3 HC 160.003
14 6 15 HC C3 HC 79.997
16 7 10 HC C3 C2 159.996
17 7 10 HC C3 C2 80.006
10 7 16 C2 C3 HC 159.996
17 7 16 HC C3 HC 79.990
10 7 17 C2 C3 HC 80.006
16 7 17 HC C3 HC 79.990
18 8 13 HC C3 C3 159.999
8 13 25 C3 C3 HC 90.004
8 13 26 C3 C3 HC 179.974
8 13 27 C3 C3 HC 89.996
19 8 13 HC C3 C3 79.990
8 13 25 C3 C3 HC 90.004
8 13 26 C3 C3 HC 179.974
8 13 27 C3 C3 HC 89.996
13 8 18 C3 C3 HC 159.999
19 8 18 HC C3 HC 80.009
13 8 19 C3 C3 HC 79.990
18 8 19 HC C3 HC 80.009
20 9 12 HC C3 C3 80.000
9 12 22 C3 C3 HC 89.999
9 12 23 C3 C3 HC 179.974
9 12 24 C3 C3 HC 90.001
21 9 12 HC C3 C3 160.009
9 12 22 C3 C3 HC 89.999
9 12 23 C3 C3 HC 179.974
9 12 24 C3 C3 HC 90.001
12 9 20 C3 C3 HC 80.000
21 9 20 HC C3 HC 80.009
12 9 21 C3 C3 HC 160.009
20 9 21 HC C3 HC 80.009
23 12 22 HC C3 HC 90.000
24 12 22 HC C3 HC 179.974
22 12 23 HC C3 HC 90.000
24 12 23 HC C3 HC 90.000
22 12 24 HC C3 HC 179.974
23 12 24 HC C3 HC 90.000
26 13 25 HC C3 HC 90.000
27 13 25 HC C3 HC 179.974
25 13 26 HC C3 HC 90.000
27 13 26 HC C3 HC 90.000
25 13 27 HC C3 HC 179.974
26 13 27 HC C3 HC 90.000
TORSION ANGLES
7 1 6 11 179.974
7 1 6 14 0.026
7 1 6 15 0.026
6 1 7 10 179.974
6 1 7 16 0.026
6 1 7 17 0.026
10 2 9 12 179.974
10 2 9 20 0.026
10 2 9 21 0.026
9 2 10 4 0.026
9 2 10 7 179.974
11 3 8 13 179.974
11 3 8 18 0.026
11 3 8 19 0.026
8 3 11 5 0.026
8 3 11 6 179.974
1 6 11 3 179.974
1 6 11 5 0.026
14 6 11 3 0.026
14 6 11 5 179.974
15 6 11 3 0.026
15 6 11 5 179.974
1 7 10 2 179.974
1 7 10 4 0.026
16 7 10 2 0.026
16 7 10 4 179.974
17 7 10 2 0.026
17 7 10 4 179.974
3 8 13 25 179.974
3 8 13 26 0.026
3 8 13 27 0.026
18 8 13 25 0.026
18 8 13 26 179.974
18 8 13 27 179.974
19 8 13 25 0.026
19 8 13 26 179.974
19 8 13 27 179.974
2 9 12 22 0.026
2 9 12 23 0.026
2 9 12 24 179.974
20 9 12 22 179.974
20 9 12 23 179.974
20 9 12 24 0.026
21 9 12 22 179.974
21 9 12 23 179.974
21 9 12 24 0.026
|